[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate

C17H15F3O5S — CID 52561338

IUPAC[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
SMILESCC(=O)CCc1ccc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3O5S/c1-12(21)5-6-13-7-9-14(10-8-13)25-26(22,23)16-4-2-3-15(11-16)24-17(18,19)20/h2-4,7-11H,5-6H2,1H3
InChIKeyCZIGNEGFTXYXRE-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.87
Rot. Bonds7

About [4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate

[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate (PubChem CID 52561338) has the molecular formula C17H15F3O5S and a molecular weight of 388.36 g/mol. Its IUPAC name is [4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
PubChem CID52561338
Molecular FormulaC17H15F3O5S
Molecular Weight388.36 g/mol
Exact Mass388.06
IUPAC Name[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
SMILESCC(=O)CCc1ccc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3O5S/c1-12(21)5-6-13-7-9-14(10-8-13)25-26(22,23)16-4-2-3-15(11-16)24-17(18,19)20/h2-4,7-11H,5-6H2,1H3
InChIKeyCZIGNEGFTXYXRE-UHFFFAOYSA-N
XLogP3.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
[4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate
CID 37479296
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
CID 70484420
(2-fluorophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561288
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510842
[4-(3-oxobutyl)phenyl] 2-bromo-4-methylbenzenesulfonate
CID 52567608
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
2-[4-(3-oxobutyl)phenoxy]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7643070

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate (CID 52561338) is [4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate is CC(=O)CCc1ccc(OS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of [4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate?
The InChIKey is CZIGNEGFTXYXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O5S/c1-12(21)5-6-13-7-9-14(10-8-13)25-26(22,23)16-4-2-3-15(11-16)24-17(18,19)20/h2-4,7-11H,5-6H2,1H3.
What are the key properties of [4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate?
[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate has a molecular weight of 388.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 52561338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).